GENERAL INFO

Title: 000265184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1754.97944838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6895 0.8197 8.7651 9.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7107 -147.8817 -165.1518 23.5422 -12.6828 -12.4063

JOB |

Energies

Energy Value Units
SCF Done: -1754.97944672 Eh
Zero-point correction 0.396518 Eh
Thermal correction to Energy 0.425153 Eh
Thermal correction to Enthalpy 0.426097 Eh
Thermal correction to Gibbs Free Energy 0.330664 Eh
Sum of electronic and zero-point Energies -1754.582929 Eh
Sum of electronic and thermal Energies -1754.554294 Eh
Sum of electronic and thermal Enthalpies -1754.553350 Eh
Sum of electronic and thermal Free Energies -1754.648782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3648 -1.3446 -8.8310 9.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2375 -148.2643 -166.7285 -22.0399 -9.1198 8.4683

Report data Creative Commons License
This HTML file Creative Commons License